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Ti3C2O

Alexandria ALEX

Alex-ID: agm005641587 · Space group: Cmcm (#63)

Basic Information

Formula
Ti3C2O
Alex-ID
agm005641587
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
144.90
ų
Cell a
3.0152
Å
Cell b
5.3619
Å
Cell c
9.3389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3C2O
Ti
6.00 · 50.0%
C
4.00 · 33.3%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.7828
eV/atom
Formation energy
-0.7926
eV/atom
Corrected total energy
-103.6922
eV
Raw total energy
-102.2876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
6.0559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

Ti6C5O Ti2CO

Computed at

2023-08-07 08:22:21.071376

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641587).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005641587
data_agm005641587
_cell_length_a     3.01525
_cell_length_b     5.36194
_cell_length_c     9.33893
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.33011
_cell_volume       144.89673
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.61618 0.23237 0.08741 1.00000
  Ti2 Ti 0.11581 0.23162 0.75000 1.00000
  Ti3 Ti 0.61618 0.23237 0.41259 1.00000
  Ti4 Ti 0.88419 0.76838 0.25000 1.00000
  Ti5 Ti 0.38382 0.76763 0.91259 1.00000
  Ti6 Ti 0.38382 0.76763 0.58741 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.50168 0.00336 0.25000 1.00000
  C4 C 0.49832 0.99664 0.75000 1.00000
  O1 O 0.23139 0.46277 0.25000 1.00000
  O2 O 0.76861 0.53723 0.75000 1.00000
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